GENERAL INFO

Title: 000232275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.367514122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7395 -3.6318 -0.0509 3.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0127 -74.3100 -81.2722 -3.9769 1.4165 -1.7033

JOB |

Energies

Energy Value Units
SCF Done: -536.367495431 Eh
Zero-point correction 0.226333 Eh
Thermal correction to Energy 0.238881 Eh
Thermal correction to Enthalpy 0.239826 Eh
Thermal correction to Gibbs Free Energy 0.185719 Eh
Sum of electronic and zero-point Energies -536.141162 Eh
Sum of electronic and thermal Energies -536.128614 Eh
Sum of electronic and thermal Enthalpies -536.127670 Eh
Sum of electronic and thermal Free Energies -536.181776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7525 -3.6198 -0.2673 3.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1540 -74.9808 -80.9206 3.3623 1.7234 2.2966

Report data Creative Commons License
This HTML file Creative Commons License